应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » atat 软件安装后运行runstruct_vasp str.out提示找不到势函数
51/1返回列表
查看: 3394  |  回复: 34
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

080908010

铁杆木虫 (著名写手)

[交流] atat 软件安装后运行runstruct_vasp str.out提示找不到势函数

安装完ATAT之后，在目标目录下执行命令：runstruct_vasp  -nr，提示找不到势函数文件：
gzip: /usr/local/lib/pot_lda/0.000000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.125000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.250000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.375000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.500000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,1.000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/1.000000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/end/POTCAR.Z: No such file or directory

然后修改~/bin/ezvasp的势函数路径：
原
#!/bin/csh
#enter name of vasp executable here
set VASPCMD="vasp"
#enter the directories containing the pseudopotentials here
set POTLDA="/usr/local/lib/paw_lda"
set POTPBE="/usr/local/lib/paw_pbe"
set POTPAWGGA="/usr/local/lib/paw_pbe"
set POTPAWLDA="/usr/local/lib/paw_lda"
set POTPAWPBE="/usr/local/lib/paw_pbe"

把势函数paw_lda、paw_pbe拷贝到/HOME/psupotential/目录下，然后修改ezvasp中的势函数路径为：
#!/bin/csh
#enter name of vasp executable here
set VASPCMD="vasp"
#enter the directories containing the pseudopotentials here
set POTLDA="/HOME/psupotential/paw_lda"
set POTPBE="/HOME/psupotential/paw_pbe"
set POTPAWGGA="/HOME/psupotential/paw_pbe"
set POTPAWLDA="/HOME/psupotential/paw_lda"
set POTPAWPBE="/HOME/psupotential/paw_pbe"
%%%%保存并执行命令：runstruct_vasp  -nr   
但还是提示找不到势函数文件:
gzip: /usr/local/lib/pot_lda/0.000000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.125000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.250000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.375000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,0.500000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/0.000000,1.000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/1.000000000/POTCAR.Z: No such file or directory
gzip: /usr/local/lib/pot_lda/end/POTCAR.Z: No such file or directory
回复此楼

» 本帖已获得的红花（最新10朵）

zhukkkkf

» 猜你喜欢

» 抢金币啦！回帖就可以得到:

查看全部散金贴
1楼 2017-06-07 10:45:09
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

zxyang1115

银虫 (正式写手)
★
080908010(金币+1): 谢谢参与
你好！想请教你ATAT！我的QQ：498507040

发自小木虫IOS客户端
赞一下 回复此楼
32楼2019-10-05 21:44:36
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 35 个回答
简单回复
jufayin5楼
2017-06-07 12:17   回复  
080908010(金币+1): 谢谢参与
发自小木虫IOS客户端
wdxmu10楼
2017-06-07 19:17   回复  
080908010(金币+1): 谢谢参与
一 发自小木虫IOS客户端
yuyuewen14楼
2017-06-09 23:49   回复  
080908010(金币+1): 谢谢参与
发自小木虫Android客户端
查看全部 35 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 299求调剂 +4 △小透明* 2026-03-17 4/200 2026-03-17 20:09 by peike
[考研] 0703化学336分求调剂 +4 zbzihdhd 2026-03-15 5/250 2026-03-17 17:33 by ruiyingmiao
[考研] 326求调剂 +5 上岸的小葡 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
[考研] 302求调剂 +9 负心者当诛 2026-03-11 9/450 2026-03-17 17:13 by ruiyingmiao
[考博] 26申博 +4 八旬速览 2026-03-16 4/200 2026-03-17 13:00 by 轻松不少随
[考研] 271求调剂 +12 生如夏花… 2026-03-11 14/700 2026-03-17 10:56 by lovewei0727
[硕博家园] 深圳大学硕士招生（2026秋，传感器方向，仅录取第一志愿） +4 xujiaoszu 2026-03-11 9/450 2026-03-17 10:29 by xujiaoszu
[考研] 285化工学硕求调剂（081700） +9 柴郡猫_ 2026-03-12 9/450 2026-03-17 10:18 by Sammy2
[考研] 0703化学调剂 +6 妮妮ninicgb 2026-03-15 9/450 2026-03-16 16:40 by houyaoxu
[考研] 0856求调剂 +3 刘梦微 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[考研] 327求调剂 +6 拾光任染 2026-03-15 11/550 2026-03-15 22:47 by 拾光任染
[考研] 【0703化学调剂】-一志愿华中师范大学-六级475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by 哦哦123
[考研] 341求调剂 +3 番茄头--- 2026-03-10 3/150 2026-03-13 23:07 by JourneyLucky
[考研] 0703化学调剂 +4 快乐的香蕉 2026-03-11 4/200 2026-03-13 22:41 by JourneyLucky
[考研] 304求调剂 +6 Mochaaaa 2026-03-12 7/350 2026-03-13 22:18 by 星空星月
[考研] 考研调剂 +4 芬达46 2026-03-12 4/200 2026-03-13 16:04 by ruiyingmiao
[考研] 290求调剂 +7 ADT 2026-03-12 7/350 2026-03-13 15:17 by JourneyLucky
[考研] 求调剂 资源与环境 285 +3 未名考生 2026-03-10 3/150 2026-03-13 10:31 by houyaoxu
[考研] 化工学硕306求调剂 +9 42838695 2026-03-12 9/450 2026-03-13 10:16 by houyaoxu
[考研] 333求调剂 +3 152697 2026-03-12 4/200 2026-03-13 07:08 by Iveryant
信息提示
关闭
请填处理意见
关闭